2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile

C13H12BrClN4O2 — CID 118598837

IUPAC2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
SMILESN#CCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H12BrClN4O2/c14-8-7-9(15)10-11(20)17-13(19(10)12(8)21)1-4-18(5-2-13)6-3-16/h7H,1-2,4-6H2,(H,17,20)
InChIKeyJPEGBUYQMHVVRR-UHFFFAOYSA-N
MW371.62 g/mol
LogP1.28
Rot. Bonds1

About 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile

2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile (PubChem CID 118598837) has the molecular formula C13H12BrClN4O2 and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
PubChem CID118598837
Molecular FormulaC13H12BrClN4O2
Molecular Weight371.62 g/mol
Exact Mass369.98
IUPAC Name2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
SMILESN#CCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H12BrClN4O2/c14-8-7-9(15)10-11(20)17-13(19(10)12(8)21)1-4-18(5-2-13)6-3-16/h7H,1-2,4-6H2,(H,17,20)
InChIKeyJPEGBUYQMHVVRR-UHFFFAOYSA-N
XLogP1.28
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile (CID 118598837) is 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile is N#CCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The InChIKey is JPEGBUYQMHVVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O2/c14-8-7-9(15)10-11(20)17-13(19(10)12(8)21)1-4-18(5-2-13)6-3-16/h7H,1-2,4-6H2,(H,17,20).
What are the key properties of 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile has a molecular weight of 371.62 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile is sourced from PubChem (CID 118598837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).